9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine

C48H48N2 — CID 22957634

IUPAC9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine
SMILESCCCCc1ccc(N(c2ccc(C)cc2)c2c(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C48H48N2/c1-5-7-13-37-23-31-41(32-24-37)49(39-27-19-35(3)20-28-39)47-45-17-11-9-15-43(45)44-16-10-12-18-46(44)48(47)50(40-29-21-36(4)22-30-40)42-33-25-38(26-34-42)14-8-6-2/h9-12,15-34H,5-8,13-14H2,1-4H3
InChIKeyRWQUWTMOHXGTNN-UHFFFAOYSA-N
MW652.93 g/mol
LogP14.23
Rot. Bonds12

About 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine

9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine (PubChem CID 22957634) has the molecular formula C48H48N2 and a molecular weight of 652.93 g/mol. Its IUPAC name is 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine
PubChem CID22957634
Molecular FormulaC48H48N2
Molecular Weight652.93 g/mol
Exact Mass652.38
IUPAC Name9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine
SMILESCCCCc1ccc(N(c2ccc(C)cc2)c2c(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C48H48N2/c1-5-7-13-37-23-31-41(32-24-37)49(39-27-19-35(3)20-28-39)47-45-17-11-9-15-43(45)44-16-10-12-18-46(44)48(47)50(40-29-21-36(4)22-30-40)42-33-25-38(26-34-42)14-8-6-2/h9-12,15-34H,5-8,13-14H2,1-4H3
InChIKeyRWQUWTMOHXGTNN-UHFFFAOYSA-N
XLogP14.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.93
LogP ≤ 514.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine (CID 22957634) is 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine is CCCCc1ccc(N(c2ccc(C)cc2)c2c(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)c3ccccc3c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine?
The InChIKey is RWQUWTMOHXGTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N2/c1-5-7-13-37-23-31-41(32-24-37)49(39-27-19-35(3)20-28-39)47-45-17-11-9-15-43(45)44-16-10-12-18-46(44)48(47)50(40-29-21-36(4)22-30-40)42-33-25-38(26-34-42)14-8-6-2/h9-12,15-34H,5-8,13-14H2,1-4H3.
What are the key properties of 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine?
9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine has a molecular weight of 652.93 g/mol, XLogP of 14.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(4-butylphenyl)-9-N,10-N-bis(4-methylphenyl)phenanthrene-9,10-diamine is sourced from PubChem (CID 22957634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).